methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate

C12H21N4O6P — CID 56969733

IUPACmethyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(C(=O)OC)nn2)ON1C
InChIInChI=1S/C12H21N4O6P/c1-5-20-23(18,21-6-2)11-7-10(22-15(11)3)16-8-9(13-14-16)12(17)19-4/h8,10-11H,5-7H2,1-4H3/t10-,11-/m1/s1
InChIKeyVCVHFVFKTVBNMG-GHMZBOCLSA-N
MW348.30 g/mol
LogP1.42
Rot. Bonds7

About methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate

methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate (PubChem CID 56969733) has the molecular formula C12H21N4O6P and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate
PubChem CID56969733
Molecular FormulaC12H21N4O6P
Molecular Weight348.30 g/mol
Exact Mass348.12
IUPAC Namemethyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(C(=O)OC)nn2)ON1C
InChIInChI=1S/C12H21N4O6P/c1-5-20-23(18,21-6-2)11-7-10(22-15(11)3)16-8-9(13-14-16)12(17)19-4/h8,10-11H,5-7H2,1-4H3/t10-,11-/m1/s1
InChIKeyVCVHFVFKTVBNMG-GHMZBOCLSA-N
XLogP1.42
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate (CID 56969733) is methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate is CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(C(=O)OC)nn2)ON1C.
What is the InChIKey of methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate?
The InChIKey is VCVHFVFKTVBNMG-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21N4O6P/c1-5-20-23(18,21-6-2)11-7-10(22-15(11)3)16-8-9(13-14-16)12(17)19-4/h8,10-11H,5-7H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate?
methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate is sourced from PubChem (CID 56969733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).